2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide

C20H29N5O — CID 47541975

IUPAC2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide
SMILESN#Cc1cccnc1N1CCCN(CC(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C20H29N5O/c21-14-18-8-4-9-22-20(18)25-11-5-10-24(12-13-25)16-19(26)23-15-17-6-2-1-3-7-17/h4,8-9,17H,1-3,5-7,10-13,15-16H2,(H,23,26)
InChIKeyDQIQLUVQDRJCEM-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.16
Rot. Bonds5

About 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide

2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide (PubChem CID 47541975) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide
PubChem CID47541975
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide
SMILESN#Cc1cccnc1N1CCCN(CC(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C20H29N5O/c21-14-18-8-4-9-22-20(18)25-11-5-10-24(12-13-25)16-19(26)23-15-17-6-2-1-3-7-17/h4,8-9,17H,1-3,5-7,10-13,15-16H2,(H,23,26)
InChIKeyDQIQLUVQDRJCEM-UHFFFAOYSA-N
XLogP2.16
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide (CID 47541975) is 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide is N#Cc1cccnc1N1CCCN(CC(=O)NCC2CCCCC2)CC1.
What is the InChIKey of 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide?
The InChIKey is DQIQLUVQDRJCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c21-14-18-8-4-9-22-20(18)25-11-5-10-24(12-13-25)16-19(26)23-15-17-6-2-1-3-7-17/h4,8-9,17H,1-3,5-7,10-13,15-16H2,(H,23,26).
What are the key properties of 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide?
2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide has a molecular weight of 355.49 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]-N-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 47541975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).